MMsINC Database Search


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MMsINC code: MMs00060142

Type: Neutral
Formula: C₁₉H₂₄N₂O₄

SMILES:

O(CC)c1c(OCC)cc(cc1OCC)C(=O)NCc1cccnc1

InChI:

InChI=1/C19H24N2O4/c1-4-23-16-10-15(11-17(24-5-2)18(16)25-6-3)19(22)21-13-14-8-7-9-20-12-14/h7-12H,4-6,13H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4572 kcal/mol

Physical Properties
Molecular Weight: 344.411 g/mol	logS: -3.17354	SlogP: 3.4741	Reactive groups: 0

Topological Properties
Globularity: 0.0454328	Sterimol/B1: 2.57254	Sterimol/B2: 3.38526	Sterimol/B3: 3.83908
Sterimol/B4: 9.93364	Sterimol/L: 16.8654

Surface and Volume Properties
Accessible surface: 671.117	Positive charged surface: 488.908	Negative charged surface: 182.209	Volume: 342.5
Hydrophobic surface: 526.823	Hydrophilic surface: 144.294

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.